prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C46H50ClN5O8 — CID 158382611

About prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158382611) has the molecular formula C46H50ClN5O8 and a molecular weight of 836.39 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 158382611
• Molecular Formula: C46H50ClN5O8
• Molecular Weight: 836.39 g/mol
• Exact Mass: 835.33
• IUPAC Name: prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1O
• InChI: InChI=1S/C46H50ClN5O8/c1-4-20-58-46(57)52-37-24-39(29(2)21-35(37)43(54)50-15-8-7-14-36(50)44(52)55)59-28-31-11-9-10-30(22-31)23-41(53)51-27-32(26-47)42-34-13-6-5-12-33(34)40(25-38(42)51)60-45(56)49-18-16-48(3)17-19-49/h4-6,9-13,21-22,24-25,32,36,44,55H,1,7-8,14-20,23,26-28H2,2-3H3/t32-,36+,44?/m1/s1
• InChIKey: NSDGTOYEWOGHGC-GBJTZVDVSA-N
• XLogP: 6.84
• TPSA: 132.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.39
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158382611) is prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)c3)c(C)cc2C(=O)N2CCCC[C@H]2C1O.

What is the InChIKey of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is NSDGTOYEWOGHGC-GBJTZVDVSA-N. The full InChI is InChI=1S/C46H50ClN5O8/c1-4-20-58-46(57)52-37-24-39(29(2)21-35(37)43(54)50-15-8-7-14-36(50)44(52)55)59-28-31-11-9-10-30(22-31)23-41(53)51-27-32(26-47)42-34-13-6-5-12-33(34)40(25-38(42)51)60-45(56)49-18-16-48(3)17-19-49/h4-6,9-13,21-22,24-25,32,36,44,55H,1,7-8,14-20,23,26-28H2,2-3H3/t32-,36+,44?/m1/s1.

What are the key properties of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 836.39 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-6-hydroxy-2-methyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158382611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).